REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3q08_1_L DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.662 176.600 0.103 0.000 0.988 8 K CA 0.000 56.323 56.287 0.060 0.000 0.838 8 K CB 0.000 32.524 32.500 0.039 0.000 1.064 9 I N 3.382 124.008 120.570 0.092 0.000 2.439 9 I HA 0.264 4.434 4.170 -0.000 0.000 0.283 9 I C -0.611 175.541 176.117 0.058 0.000 1.023 9 I CA -0.522 60.844 61.300 0.110 0.000 1.100 9 I CB 1.831 39.875 38.000 0.072 0.000 1.238 9 I HN 0.465 nan 8.210 nan 0.000 0.445 10 E N 5.552 125.792 120.200 0.066 0.000 2.175 10 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 10 E C 0.586 177.196 176.600 0.017 0.000 0.969 10 E CA -0.528 55.893 56.400 0.035 0.000 0.796 10 E CB 2.494 32.217 29.700 0.038 0.000 1.104 10 E HN 0.496 nan 8.360 nan 0.000 0.395 11 R N 2.733 123.232 120.500 -0.002 0.000 2.083 11 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 11 R C 1.878 178.173 176.300 -0.010 0.000 1.137 11 R CA 1.969 58.057 56.100 -0.019 0.000 0.951 11 R CB -0.454 29.831 30.300 -0.025 0.000 0.851 11 R HN 0.708 nan 8.270 nan 0.000 0.434 12 G N -0.920 107.881 108.800 0.003 0.000 2.432 12 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 12 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 12 G C 1.184 176.094 174.900 0.017 0.000 1.135 12 G CA 1.289 46.394 45.100 0.009 0.000 0.767 12 G HN 0.384 nan 8.290 nan 0.000 0.550 13 T N 0.490 115.062 114.554 0.030 0.000 2.866 13 T HA 0.078 4.427 4.350 -0.000 0.000 0.250 13 T C 2.263 176.999 174.700 0.061 0.000 1.033 13 T CA 0.515 62.647 62.100 0.053 0.000 1.145 13 T CB -0.054 68.860 68.868 0.077 0.000 0.866 13 T HN 0.184 nan 8.240 nan 0.000 0.434 14 I N 0.874 121.468 120.570 0.041 0.000 2.614 14 I HA -0.003 4.167 4.170 -0.000 0.000 0.258 14 I C 1.459 177.537 176.117 -0.064 0.000 1.189 14 I CA 1.029 62.311 61.300 -0.031 0.000 1.462 14 I CB 0.028 37.923 38.000 -0.175 0.000 1.092 14 I HN 0.195 nan 8.210 nan 0.000 0.442 15 L N -0.573 120.623 121.223 -0.044 0.000 2.599 15 L HA -0.010 4.330 4.340 -0.000 0.000 0.230 15 L C 1.644 178.486 176.870 -0.046 0.000 1.141 15 L CA 0.505 55.312 54.840 -0.055 0.000 0.877 15 L CB -0.263 41.771 42.059 -0.041 0.000 1.009 15 L HN 0.106 nan 8.230 nan 0.000 0.447 16 T N -1.577 112.965 114.554 -0.020 0.000 3.003 16 T HA 0.165 4.515 4.350 -0.000 0.000 0.261 16 T C 0.566 175.266 174.700 0.001 0.000 1.003 16 T CA 0.080 62.178 62.100 -0.004 0.000 0.917 16 T CB 0.464 69.340 68.868 0.014 0.000 1.084 16 T HN 0.187 nan 8.240 nan 0.000 0.522 17 Q N 1.628 121.430 119.800 0.003 0.000 2.351 17 Q HA 0.418 4.757 4.340 -0.000 0.000 0.273 17 Q C -2.668 173.333 176.000 0.003 0.000 1.077 17 Q CA -2.405 53.414 55.803 0.027 0.000 0.843 17 Q CB 2.268 31.062 28.738 0.094 0.000 1.367 17 Q HN 0.114 nan 8.270 nan 0.000 0.449 18 P HA 0.122 nan 4.420 nan 0.000 0.279 18 P C 0.047 177.334 177.300 -0.021 0.000 1.252 18 P CA 0.198 63.285 63.100 -0.022 0.000 0.811 18 P CB 0.693 32.380 31.700 -0.022 0.000 1.035 19 G N -0.166 108.579 108.800 -0.092 0.000 2.160 19 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 19 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 19 G C -0.207 174.562 174.900 -0.219 0.000 1.022 19 G CA -0.157 44.845 45.100 -0.162 0.000 0.741 19 G HN 0.511 nan 8.290 nan 0.000 0.508 20 V N 0.670 120.466 119.914 -0.197 0.000 2.439 20 V HA 0.649 4.769 4.120 -0.000 0.000 0.282 20 V C 0.353 176.329 176.094 -0.196 0.000 1.039 20 V CA -0.724 61.477 62.300 -0.165 0.000 0.913 20 V CB 1.096 32.846 31.823 -0.121 0.000 0.983 20 V HN 0.224 nan 8.190 nan 0.000 0.460 21 F N 2.658 122.650 119.950 0.070 0.000 2.410 21 F HA 0.611 5.138 4.527 -0.000 0.000 0.348 21 F C 1.004 176.852 175.800 0.080 0.000 1.106 21 F CA -0.208 57.855 58.000 0.103 0.000 1.163 21 F CB 1.194 40.228 39.000 0.056 0.000 1.129 21 F HN 0.530 nan 8.300 nan 0.000 0.516 22 G N 2.346 111.305 108.800 0.266 0.000 2.368 22 G HA2 0.548 4.508 3.960 -0.000 0.000 0.320 22 G HA3 0.548 4.508 3.960 -0.000 0.000 0.320 22 G C -1.526 173.318 174.900 -0.093 0.000 1.158 22 G CA -0.563 44.461 45.100 -0.128 0.000 0.912 22 G HN 0.478 nan 8.290 nan 0.000 0.456 23 V N 3.379 123.175 119.914 -0.196 0.000 2.326 23 V HA 0.351 4.470 4.120 -0.000 0.000 0.281 23 V C -0.772 175.241 176.094 -0.134 0.000 1.015 23 V CA -0.664 61.599 62.300 -0.062 0.000 0.823 23 V CB 0.431 32.247 31.823 -0.011 0.000 1.009 23 V HN 0.598 nan 8.190 nan 0.000 0.436 24 F N 2.638 122.580 119.950 -0.014 0.000 2.411 24 F HA 0.603 5.130 4.527 -0.000 0.000 0.350 24 F C 0.818 176.674 175.800 0.094 0.000 1.114 24 F CA -0.160 57.883 58.000 0.073 0.000 1.135 24 F CB 1.701 40.700 39.000 -0.000 0.000 1.120 24 F HN 0.345 nan 8.300 nan 0.000 0.495 25 T N 4.091 118.865 114.554 0.366 0.000 2.937 25 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 25 T C -0.534 174.336 174.700 0.283 0.000 0.991 25 T CA -0.726 61.505 62.100 0.217 0.000 0.990 25 T CB 1.256 70.246 68.868 0.204 0.000 0.991 25 T HN 0.203 nan 8.240 nan 0.000 0.440 26 M N 3.593 123.212 119.600 0.032 0.000 2.088 26 M HA 0.552 5.032 4.480 -0.000 0.000 0.346 26 M C -1.070 175.112 176.300 -0.197 0.000 1.111 26 M CA -0.708 54.608 55.300 0.027 0.000 1.017 26 M CB -0.039 32.546 32.600 -0.026 0.000 1.568 26 M HN 0.496 nan 8.290 nan 0.000 0.445 27 F N 2.029 121.801 119.950 -0.297 0.000 2.458 27 F HA 0.592 5.119 4.527 -0.000 0.000 0.330 27 F C 0.355 175.924 175.800 -0.386 0.000 1.082 27 F CA -0.670 57.089 58.000 -0.402 0.000 0.995 27 F CB 1.477 39.937 39.000 -0.901 0.000 1.170 27 F HN 0.326 nan 8.300 nan 0.000 0.478 28 K N 4.376 124.786 120.400 0.017 0.000 2.502 28 K HA 0.442 4.762 4.320 -0.000 0.000 0.254 28 K C -1.167 175.467 176.600 0.057 0.000 0.947 28 K CA -0.563 55.684 56.287 -0.067 0.000 0.834 28 K CB 0.999 33.297 32.500 -0.335 0.000 1.112 28 K HN 0.665 nan 8.250 nan 0.000 0.427 29 L N 4.859 126.106 121.223 0.040 0.000 2.559 29 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 29 L C 0.900 177.820 176.870 0.083 0.000 1.205 29 L CA 0.320 55.170 54.840 0.017 0.000 0.907 29 L CB 0.156 42.143 42.059 -0.120 0.000 1.153 29 L HN 0.549 nan 8.230 nan 0.000 0.490 30 R N 4.330 124.908 120.500 0.130 0.000 2.637 30 R HA 0.124 4.464 4.340 -0.000 0.000 0.269 30 R C -1.467 174.949 176.300 0.194 0.000 1.089 30 R CA -1.414 54.779 56.100 0.155 0.000 1.177 30 R CB 0.153 30.546 30.300 0.154 0.000 1.091 30 R HN 0.378 nan 8.270 nan 0.000 0.540 31 P HA -0.122 nan 4.420 nan 0.000 0.219 31 P C 0.102 177.504 177.300 0.171 0.000 1.150 31 P CA 1.060 64.252 63.100 0.155 0.000 0.814 31 P CB 0.103 31.866 31.700 0.105 0.000 0.787 32 D N -1.275 119.220 120.400 0.158 0.000 2.392 32 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 32 D C 1.573 177.983 176.300 0.184 0.000 1.003 32 D CA 0.248 54.328 54.000 0.133 0.000 0.917 32 D CB -1.148 39.712 40.800 0.101 0.000 0.890 32 D HN 0.401 nan 8.370 nan 0.000 0.532 33 W N 2.272 123.599 121.300 0.044 0.000 2.467 33 W HA -0.071 4.589 4.660 -0.000 0.000 0.275 33 W C 0.592 177.129 176.519 0.029 0.000 1.239 33 W CA 0.408 57.777 57.345 0.041 0.000 1.266 33 W CB -0.106 29.392 29.460 0.062 0.000 1.112 33 W HN -0.115 nan 8.180 nan 0.000 0.576 34 N N 1.158 119.873 118.700 0.025 0.000 2.550 34 N HA -0.100 4.639 4.740 -0.000 0.000 0.186 34 N C 0.990 176.413 175.510 -0.145 0.000 1.110 34 N CA 1.031 54.012 53.050 -0.115 0.000 0.912 34 N CB -0.250 38.243 38.487 0.011 0.000 0.968 34 N HN 0.375 nan 8.380 nan 0.000 0.448 35 K N 0.192 120.533 120.400 -0.099 0.000 2.374 35 K HA 0.202 4.522 4.320 -0.000 0.000 0.202 35 K C -0.037 176.500 176.600 -0.105 0.000 1.040 35 K CA -0.124 56.113 56.287 -0.083 0.000 1.085 35 K CB 1.296 33.780 32.500 -0.026 0.000 0.873 35 K HN -0.119 nan 8.250 nan 0.000 0.539 36 V N 4.037 123.851 119.914 -0.166 0.000 2.673 36 V HA 0.013 4.132 4.120 -0.000 0.000 0.303 36 V C -2.217 173.743 176.094 -0.225 0.000 1.046 36 V CA -1.227 60.962 62.300 -0.184 0.000 1.126 36 V CB 0.339 32.018 31.823 -0.241 0.000 0.934 36 V HN 0.088 nan 8.190 nan 0.000 0.487 37 P HA 0.011 nan 4.420 nan 0.000 0.261 37 P C -0.227 176.972 177.300 -0.168 0.000 1.203 37 P CA 0.138 63.157 63.100 -0.134 0.000 0.767 37 P CB 0.338 31.985 31.700 -0.088 0.000 0.785 38 V N 3.808 123.621 119.914 -0.170 0.000 2.611 38 V HA 0.102 4.222 4.120 -0.000 0.000 0.296 38 V C 1.073 177.105 176.094 -0.104 0.000 1.006 38 V CA 2.014 64.226 62.300 -0.147 0.000 1.194 38 V CB -1.163 30.591 31.823 -0.115 0.000 0.871 38 V HN 0.918 nan 8.190 nan 0.000 0.470 39 A N 3.974 126.736 122.820 -0.097 0.000 2.970 39 A HA -0.130 4.189 4.320 -0.000 0.000 0.198 39 A C 1.616 179.163 177.584 -0.062 0.000 0.670 39 A CA 0.671 52.668 52.037 -0.066 0.000 2.027 39 A CB -1.540 17.427 19.000 -0.055 0.000 0.869 39 A HN 0.758 nan 8.150 nan 0.000 0.609 40 E N -0.091 120.061 120.200 -0.081 0.000 2.216 40 E HA 0.084 4.434 4.350 -0.000 0.000 0.192 40 E C 2.053 178.606 176.600 -0.080 0.000 0.973 40 E CA 0.516 56.876 56.400 -0.066 0.000 0.851 40 E CB 0.074 29.736 29.700 -0.063 0.000 0.804 40 E HN 0.603 nan 8.360 nan 0.000 0.477 41 R N 0.487 120.880 120.500 -0.179 0.000 2.073 41 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 41 R C 2.187 178.448 176.300 -0.066 0.000 1.134 41 R CA 1.188 57.139 56.100 -0.249 0.000 0.952 41 R CB 0.111 30.105 30.300 -0.510 0.000 0.850 41 R HN -0.097 nan 8.270 nan 0.000 0.433 42 K N -0.595 119.762 120.400 -0.072 0.000 2.283 42 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 42 K C 1.541 178.136 176.600 -0.008 0.000 1.048 42 K CA 1.204 57.472 56.287 -0.032 0.000 0.948 42 K CB -0.119 32.356 32.500 -0.042 0.000 0.742 42 K HN 0.291 nan 8.250 nan 0.000 0.458 43 G N -0.090 108.705 108.800 -0.008 0.000 3.371 43 G HA2 0.199 4.159 3.960 -0.000 0.000 0.248 43 G HA3 0.199 4.159 3.960 -0.000 0.000 0.248 43 G C 1.209 176.122 174.900 0.023 0.000 1.161 43 G CA 0.459 45.560 45.100 0.003 0.000 0.796 43 G HN 0.238 nan 8.290 nan 0.000 0.539 44 A N 0.562 123.415 122.820 0.055 0.000 1.975 44 A HA 0.494 4.814 4.320 -0.000 0.000 0.215 44 A C 2.621 180.232 177.584 0.046 0.000 1.170 44 A CA 1.573 53.659 52.037 0.081 0.000 0.656 44 A CB -0.279 18.849 19.000 0.214 0.000 0.821 44 A HN 0.518 nan 8.150 nan 0.000 0.449 45 A N -0.031 122.811 122.820 0.037 0.000 1.898 45 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 45 A C 1.944 179.537 177.584 0.016 0.000 1.181 45 A CA 2.000 54.044 52.037 0.012 0.000 0.620 45 A CB -0.431 18.568 19.000 -0.002 0.000 0.819 45 A HN 0.456 nan 8.150 nan 0.000 0.442 46 E N 0.249 120.458 120.200 0.014 0.000 2.153 46 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 46 E C 1.887 178.500 176.600 0.022 0.000 0.988 46 E CA 1.612 58.021 56.400 0.015 0.000 0.811 46 E CB -0.269 29.436 29.700 0.008 0.000 0.746 46 E HN 0.714 nan 8.360 nan 0.000 0.466 47 E N -0.675 119.537 120.200 0.019 0.000 2.077 47 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 47 E C 1.944 178.564 176.600 0.034 0.000 0.989 47 E CA 1.365 57.774 56.400 0.015 0.000 0.800 47 E CB 0.088 29.787 29.700 -0.003 0.000 0.746 47 E HN 0.185 nan 8.360 nan 0.000 0.452 48 V N 1.314 121.261 119.914 0.055 0.000 2.307 48 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 48 V C 2.484 178.656 176.094 0.130 0.000 1.045 48 V CA 1.990 64.363 62.300 0.122 0.000 1.024 48 V CB -0.505 31.416 31.823 0.163 0.000 0.651 48 V HN 0.261 nan 8.190 nan 0.000 0.449 49 K N -0.074 120.376 120.400 0.084 0.000 2.074 49 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 49 K C 2.298 178.947 176.600 0.083 0.000 1.048 49 K CA 1.796 58.127 56.287 0.073 0.000 0.926 49 K CB -0.136 32.386 32.500 0.038 0.000 0.713 49 K HN 0.367 nan 8.250 nan 0.000 0.444 50 K N 0.309 120.750 120.400 0.068 0.000 2.057 50 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 50 K C 2.120 178.779 176.600 0.099 0.000 1.050 50 K CA 0.843 57.169 56.287 0.065 0.000 0.935 50 K CB -0.167 32.358 32.500 0.040 0.000 0.715 50 K HN 0.063 nan 8.250 nan 0.000 0.439 51 L N 1.836 123.127 121.223 0.114 0.000 2.012 51 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 51 L C 1.969 179.036 176.870 0.329 0.000 1.073 51 L CA 1.618 56.557 54.840 0.166 0.000 0.748 51 L CB -0.341 41.753 42.059 0.057 0.000 0.891 51 L HN 0.137 nan 8.230 nan 0.000 0.431 52 I N -0.770 119.993 120.570 0.322 0.000 2.179 52 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 52 I C 2.370 178.608 176.117 0.201 0.000 1.088 52 I CA 1.498 62.987 61.300 0.316 0.000 1.357 52 I CB -0.461 37.663 38.000 0.207 0.000 1.051 52 I HN 0.336 nan 8.210 nan 0.000 0.409 53 E N 0.810 121.093 120.200 0.137 0.000 2.118 53 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 53 E C 2.163 178.816 176.600 0.088 0.000 0.992 53 E CA 1.236 57.690 56.400 0.090 0.000 0.804 53 E CB -0.124 29.612 29.700 0.059 0.000 0.741 53 E HN 0.376 nan 8.360 nan 0.000 0.458 54 K N 0.592 121.059 120.400 0.112 0.000 2.057 54 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 54 K C 0.794 177.367 176.600 -0.045 0.000 1.049 54 K CA 1.354 57.658 56.287 0.028 0.000 0.931 54 K CB -0.053 32.465 32.500 0.031 0.000 0.714 54 K HN 0.205 nan 8.250 nan 0.000 0.440 55 H N 0.315 119.459 119.070 0.123 0.000 2.660 55 H HA 0.160 4.716 4.556 -0.000 0.000 0.310 55 H C 0.875 176.233 175.328 0.050 0.000 1.080 55 H CA -0.033 56.085 56.048 0.117 0.000 1.145 55 H CB 0.524 30.429 29.762 0.238 0.000 1.432 55 H HN 0.167 nan 8.280 nan 0.000 0.542 56 K N 0.171 120.631 120.400 0.099 0.000 2.113 56 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 56 K C 0.379 177.008 176.600 0.048 0.000 1.047 56 K CA 1.469 57.789 56.287 0.055 0.000 0.928 56 K CB 0.245 32.767 32.500 0.036 0.000 0.716 56 K HN 0.379 nan 8.250 nan 0.000 0.446 57 D N -0.879 119.553 120.400 0.054 0.000 2.395 57 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 57 D C 0.629 176.981 176.300 0.086 0.000 1.110 57 D CA 0.137 54.173 54.000 0.060 0.000 0.835 57 D CB 0.430 41.255 40.800 0.042 0.000 0.965 57 D HN 0.146 nan 8.370 nan 0.000 0.505 58 N N -0.036 118.725 118.700 0.102 0.000 2.564 58 N HA 0.039 4.778 4.740 -0.000 0.000 0.202 58 N C 0.677 176.230 175.510 0.072 0.000 1.052 58 N CA 0.512 53.640 53.050 0.131 0.000 0.872 58 N CB 1.770 40.396 38.487 0.232 0.000 1.303 58 N HN 0.090 nan 8.380 nan 0.000 0.440 59 V N -1.084 118.832 119.914 0.002 0.000 3.114 59 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 59 V C -1.153 174.828 176.094 -0.188 0.000 1.168 59 V CA -1.225 60.993 62.300 -0.137 0.000 1.015 59 V CB 2.506 34.168 31.823 -0.267 0.000 1.050 59 V HN -0.058 nan 8.190 nan 0.000 0.433 60 L N 2.910 123.999 121.223 -0.223 0.000 2.296 60 L HA 0.814 5.154 4.340 -0.000 0.000 0.286 60 L C -0.559 176.147 176.870 -0.274 0.000 1.023 60 L CA -0.105 54.612 54.840 -0.206 0.000 0.812 60 L CB 1.548 43.510 42.059 -0.163 0.000 1.223 60 L HN 0.699 nan 8.230 nan 0.000 0.421 61 V N 4.440 124.193 119.914 -0.268 0.000 2.435 61 V HA 0.542 4.661 4.120 -0.000 0.000 0.290 61 V C -0.624 175.383 176.094 -0.145 0.000 1.030 61 V CA -0.637 61.512 62.300 -0.251 0.000 0.881 61 V CB 1.602 33.258 31.823 -0.278 0.000 0.983 61 V HN 0.715 nan 8.190 nan 0.000 0.445 62 D N 3.228 123.554 120.400 -0.124 0.000 2.619 62 D HA 0.614 5.254 4.640 -0.000 0.000 0.241 62 D C -1.266 174.774 176.300 -0.433 0.000 1.087 62 D CA -0.375 53.453 54.000 -0.287 0.000 0.851 62 D CB 3.056 43.719 40.800 -0.228 0.000 1.474 62 D HN 0.300 nan 8.370 nan 0.000 0.478 63 L N 2.358 123.127 121.223 -0.757 0.000 2.408 63 L HA 0.470 4.809 4.340 -0.000 0.000 0.268 63 L C -1.831 174.446 176.870 -0.990 0.000 0.986 63 L CA -0.534 53.789 54.840 -0.861 0.000 0.820 63 L CB 1.426 43.033 42.059 -0.753 0.000 1.303 63 L HN 0.296 nan 8.230 nan 0.000 0.411 64 Y N 4.109 124.084 120.300 -0.541 0.000 2.536 64 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 64 Y C -0.739 175.064 175.900 -0.162 0.000 1.000 64 Y CA -0.991 56.867 58.100 -0.403 0.000 1.051 64 Y CB 1.949 39.955 38.460 -0.757 0.000 1.259 64 Y HN 0.487 nan 8.280 nan 0.000 0.468 65 L N 2.211 123.543 121.223 0.183 0.000 2.265 65 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 65 L C 0.618 177.634 176.870 0.243 0.000 1.033 65 L CA 0.163 55.127 54.840 0.206 0.000 0.814 65 L CB 1.006 43.179 42.059 0.190 0.000 1.203 65 L HN 0.878 nan 8.230 nan 0.000 0.423 66 T N 0.627 115.331 114.554 0.251 0.000 2.985 66 T HA 0.194 4.544 4.350 -0.000 0.000 0.254 66 T C 0.951 175.736 174.700 0.142 0.000 1.021 66 T CA -0.285 61.946 62.100 0.217 0.000 0.957 66 T CB -0.167 68.850 68.868 0.248 0.000 1.047 66 T HN 0.506 nan 8.240 nan 0.000 0.511 67 R N 1.287 121.869 120.500 0.137 0.000 2.537 67 R HA 0.356 4.696 4.340 -0.000 0.000 0.281 67 R C 1.504 177.852 176.300 0.081 0.000 0.988 67 R CA 1.591 57.748 56.100 0.096 0.000 1.077 67 R CB -0.489 29.873 30.300 0.103 0.000 0.932 67 R HN 0.486 nan 8.270 nan 0.000 0.409 68 G N 3.106 111.940 108.800 0.057 0.000 2.199 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 68 G C 0.402 175.330 174.900 0.047 0.000 0.982 68 G CA 0.344 45.474 45.100 0.050 0.000 0.632 68 G HN 0.565 nan 8.290 nan 0.000 0.529 69 L N -0.522 120.732 121.223 0.053 0.000 2.920 69 L HA 0.416 4.756 4.340 -0.000 0.000 0.257 69 L C 0.102 176.981 176.870 0.016 0.000 1.150 69 L CA 0.090 54.954 54.840 0.040 0.000 0.959 69 L CB 0.510 42.608 42.059 0.066 0.000 1.321 69 L HN 0.060 nan 8.230 nan 0.000 0.555 70 E N -0.682 119.524 120.200 0.010 0.000 2.308 70 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 70 E C 0.069 176.640 176.600 -0.049 0.000 0.890 70 E CA -0.162 56.225 56.400 -0.022 0.000 0.754 70 E CB 2.236 31.923 29.700 -0.023 0.000 1.207 70 E HN -0.187 nan 8.360 nan 0.000 0.426 71 T N 1.130 115.645 114.554 -0.065 0.000 2.746 71 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 71 T C 0.889 175.482 174.700 -0.179 0.000 1.039 71 T CA 1.318 63.364 62.100 -0.090 0.000 1.142 71 T CB -0.042 68.787 68.868 -0.065 0.000 0.866 71 T HN 0.373 nan 8.240 nan 0.000 0.444 72 N N 1.188 119.767 118.700 -0.202 0.000 2.328 72 N HA 0.244 4.984 4.740 -0.000 0.000 0.247 72 N C -0.820 174.479 175.510 -0.351 0.000 1.165 72 N CA -0.352 52.468 53.050 -0.384 0.000 0.873 72 N CB 0.575 38.965 38.487 -0.161 0.000 1.125 72 N HN 0.281 nan 8.380 nan 0.000 0.513 73 S N -1.753 113.810 115.700 -0.229 0.000 2.543 73 S HA 0.269 4.739 4.470 -0.000 0.000 0.274 73 S C -0.680 173.888 174.600 -0.054 0.000 1.149 73 S CA -0.858 57.259 58.200 -0.139 0.000 0.866 73 S CB 1.836 65.011 63.200 -0.042 0.000 1.111 73 S HN -0.123 nan 8.310 nan 0.000 0.457 74 D N 0.446 120.831 120.400 -0.026 0.000 2.324 74 D HA 0.293 4.932 4.640 -0.000 0.000 0.212 74 D C 0.282 176.741 176.300 0.266 0.000 0.984 74 D CA 1.139 55.208 54.000 0.116 0.000 0.885 74 D CB 0.296 41.194 40.800 0.163 0.000 0.996 74 D HN 0.623 nan 8.370 nan 0.000 0.505 75 F N 0.021 120.056 119.950 0.141 0.000 2.693 75 F HA 0.569 5.096 4.527 -0.000 0.000 0.309 75 F C -1.712 174.259 175.800 0.286 0.000 1.129 75 F CA -1.791 56.282 58.000 0.121 0.000 0.948 75 F CB 0.873 39.836 39.000 -0.062 0.000 1.315 75 F HN -0.215 nan 8.300 nan 0.000 0.447 76 F N 0.182 120.271 119.950 0.233 0.000 2.613 76 F HA 0.850 5.377 4.527 -0.000 0.000 0.310 76 F C -2.283 173.667 175.800 0.250 0.000 1.085 76 F CA -1.968 56.170 58.000 0.229 0.000 0.945 76 F CB 1.479 40.593 39.000 0.191 0.000 1.298 76 F HN 0.466 nan 8.300 nan 0.000 0.455 77 F N 2.041 122.222 119.950 0.385 0.000 2.422 77 F HA 0.602 5.128 4.527 -0.000 0.000 0.333 77 F C 0.176 176.082 175.800 0.177 0.000 1.095 77 F CA -0.603 57.494 58.000 0.162 0.000 1.038 77 F CB 1.824 40.870 39.000 0.077 0.000 1.156 77 F HN 0.621 nan 8.300 nan 0.000 0.483 78 R N 4.822 125.454 120.500 0.220 0.000 2.337 78 R HA 0.499 4.839 4.340 -0.000 0.000 0.319 78 R C -1.607 174.553 176.300 -0.235 0.000 0.954 78 R CA -0.511 55.455 56.100 -0.224 0.000 0.840 78 R CB 0.428 30.543 30.300 -0.308 0.000 1.164 78 R HN 0.498 nan 8.270 nan 0.000 0.472 79 I N 3.463 123.848 120.570 -0.308 0.000 2.359 79 I HA 0.321 4.491 4.170 -0.000 0.000 0.294 79 I C -0.452 175.501 176.117 -0.272 0.000 0.987 79 I CA -0.940 60.188 61.300 -0.286 0.000 1.225 79 I CB 1.458 39.302 38.000 -0.259 0.000 1.366 79 I HN 0.632 nan 8.210 nan 0.000 0.466 80 N N 3.928 122.494 118.700 -0.224 0.000 2.321 80 N HA 0.798 5.538 4.740 -0.000 0.000 0.299 80 N C -0.900 174.505 175.510 -0.175 0.000 1.048 80 N CA -0.426 52.534 53.050 -0.151 0.000 0.836 80 N CB 2.482 40.886 38.487 -0.138 0.000 1.269 80 N HN 0.817 nan 8.380 nan 0.000 0.486 81 A N 0.916 123.669 122.820 -0.112 0.000 2.594 81 A HA 0.399 4.719 4.320 -0.000 0.000 0.295 81 A C -1.065 176.511 177.584 -0.014 0.000 1.071 81 A CA -0.563 51.416 52.037 -0.096 0.000 0.685 81 A CB 0.465 19.473 19.000 0.013 0.000 1.285 81 A HN 0.726 nan 8.150 nan 0.000 0.405 82 Y N 0.107 120.508 120.300 0.168 0.000 2.519 82 Y HA 0.160 4.710 4.550 -0.000 0.000 0.287 82 Y C 0.590 176.680 175.900 0.318 0.000 1.128 82 Y CA 1.045 59.272 58.100 0.212 0.000 1.282 82 Y CB 0.545 39.074 38.460 0.116 0.000 1.027 82 Y HN 0.627 nan 8.280 nan 0.000 0.551 83 D N -0.589 120.001 120.400 0.317 0.000 2.542 83 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 83 D C 0.497 176.727 176.300 -0.117 0.000 1.222 83 D CA -0.352 53.708 54.000 0.101 0.000 0.895 83 D CB 1.281 42.139 40.800 0.098 0.000 1.207 83 D HN -0.004 nan 8.370 nan 0.000 0.558 84 L N 4.299 125.193 121.223 -0.549 0.000 2.127 84 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 84 L C 1.960 178.701 176.870 -0.215 0.000 1.089 84 L CA 2.321 56.846 54.840 -0.525 0.000 0.757 84 L CB -0.371 41.187 42.059 -0.835 0.000 0.899 84 L HN 0.541 nan 8.230 nan 0.000 0.434 85 A N -0.943 121.780 122.820 -0.162 0.000 2.019 85 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 85 A C 2.302 179.876 177.584 -0.017 0.000 1.164 85 A CA 1.796 53.790 52.037 -0.072 0.000 0.644 85 A CB -0.433 18.537 19.000 -0.049 0.000 0.805 85 A HN 0.536 nan 8.150 nan 0.000 0.449 86 K N -0.516 119.885 120.400 0.001 0.000 2.167 86 K HA 0.134 4.453 4.320 -0.000 0.000 0.203 86 K C 2.249 178.881 176.600 0.053 0.000 1.052 86 K CA 0.794 57.116 56.287 0.058 0.000 0.956 86 K CB -0.191 32.362 32.500 0.089 0.000 0.735 86 K HN 0.405 nan 8.250 nan 0.000 0.451 87 A N 1.502 124.326 122.820 0.007 0.000 1.930 87 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 87 A C 2.146 179.749 177.584 0.031 0.000 1.175 87 A CA 1.335 53.373 52.037 0.001 0.000 0.627 87 A CB -0.457 18.526 19.000 -0.028 0.000 0.815 87 A HN 0.329 nan 8.150 nan 0.000 0.443 88 Q N -0.573 119.231 119.800 0.007 0.000 2.030 88 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 88 Q C 2.038 178.053 176.000 0.025 0.000 0.986 88 Q CA 2.404 58.215 55.803 0.013 0.000 0.843 88 Q CB -0.351 28.382 28.738 -0.008 0.000 0.904 88 Q HN 0.597 nan 8.270 nan 0.000 0.420 89 T N 0.671 115.246 114.554 0.035 0.000 2.720 89 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 89 T C 1.293 175.978 174.700 -0.026 0.000 1.037 89 T CA 1.389 63.513 62.100 0.040 0.000 1.144 89 T CB -0.505 68.426 68.868 0.105 0.000 0.864 89 T HN 0.374 nan 8.240 nan 0.000 0.444 90 F N 1.906 121.722 119.950 -0.223 0.000 2.046 90 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 90 F C 2.227 177.882 175.800 -0.242 0.000 1.123 90 F CA 1.380 59.114 58.000 -0.444 0.000 1.199 90 F CB -0.327 38.396 39.000 -0.460 0.000 0.972 90 F HN -0.042 nan 8.300 nan 0.000 0.474 91 M N 0.143 119.750 119.600 0.013 0.000 2.108 91 M HA -0.222 4.257 4.480 -0.000 0.000 0.261 91 M C 2.321 178.624 176.300 0.005 0.000 1.066 91 M CA 1.610 56.911 55.300 0.001 0.000 1.107 91 M CB -1.515 31.147 32.600 0.104 0.000 1.356 91 M HN 0.188 nan 8.290 nan 0.000 0.406 92 R N 0.180 120.670 120.500 -0.018 0.000 2.096 92 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 92 R C 2.092 178.353 176.300 -0.066 0.000 1.127 92 R CA 1.474 57.569 56.100 -0.009 0.000 0.968 92 R CB 0.013 30.310 30.300 -0.006 0.000 0.861 92 R HN 0.482 nan 8.270 nan 0.000 0.440 93 E N -0.836 119.271 120.200 -0.155 0.000 2.072 93 E HA -0.182 4.167 4.350 -0.000 0.000 0.190 93 E C 1.632 178.069 176.600 -0.273 0.000 0.982 93 E CA 0.940 57.222 56.400 -0.196 0.000 0.803 93 E CB -0.151 29.431 29.700 -0.198 0.000 0.755 93 E HN 0.259 nan 8.360 nan 0.000 0.453 94 F N 2.247 121.856 119.950 -0.567 0.000 2.120 94 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 94 F C 1.977 177.627 175.800 -0.250 0.000 1.095 94 F CA 1.611 59.305 58.000 -0.510 0.000 1.249 94 F CB 0.035 38.626 39.000 -0.682 0.000 0.995 94 F HN -0.196 nan 8.300 nan 0.000 0.480 95 R N -0.462 119.921 120.500 -0.195 0.000 2.328 95 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 95 R C 1.874 178.053 176.300 -0.201 0.000 1.056 95 R CA 0.901 56.901 56.100 -0.165 0.000 1.016 95 R CB -0.395 29.981 30.300 0.127 0.000 0.872 95 R HN 0.222 nan 8.270 nan 0.000 0.471 96 S N -0.348 115.223 115.700 -0.216 0.000 2.535 96 S HA 0.018 4.488 4.470 -0.000 0.000 0.214 96 S C 0.752 175.236 174.600 -0.193 0.000 0.980 96 S CA 0.047 58.154 58.200 -0.156 0.000 0.907 96 S CB 0.488 63.624 63.200 -0.107 0.000 0.790 96 S HN 0.209 nan 8.310 nan 0.000 0.510 97 T N 1.422 115.777 114.554 -0.332 0.000 2.748 97 T HA 0.065 4.415 4.350 -0.000 0.000 0.304 97 T C 1.592 176.157 174.700 -0.225 0.000 1.041 97 T CA 0.345 62.256 62.100 -0.314 0.000 1.033 97 T CB 0.721 69.290 68.868 -0.498 0.000 0.995 97 T HN 0.159 nan 8.240 nan 0.000 0.536 98 T N 2.012 116.495 114.554 -0.118 0.000 2.708 98 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 98 T C 2.078 176.799 174.700 0.035 0.000 1.037 98 T CA 1.613 63.712 62.100 -0.002 0.000 1.146 98 T CB -0.278 68.631 68.868 0.068 0.000 0.865 98 T HN 0.497 nan 8.240 nan 0.000 0.435 99 V N 1.283 121.154 119.914 -0.072 0.000 2.515 99 V HA -0.031 4.089 4.120 -0.000 0.000 0.250 99 V C 2.831 178.736 176.094 -0.316 0.000 1.058 99 V CA 1.669 63.819 62.300 -0.250 0.000 1.064 99 V CB -1.451 30.155 31.823 -0.361 0.000 0.675 99 V HN 0.565 nan 8.190 nan 0.000 0.461 100 G N 0.150 108.628 108.800 -0.538 0.000 2.402 100 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 100 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 100 G C 1.617 176.412 174.900 -0.174 0.000 1.162 100 G CA 0.565 45.295 45.100 -0.617 0.000 0.777 100 G HN 0.491 nan 8.290 nan 0.000 0.539 101 K N 0.148 120.478 120.400 -0.116 0.000 2.362 101 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 101 K C 0.859 177.496 176.600 0.062 0.000 1.046 101 K CA 0.883 57.165 56.287 -0.008 0.000 0.952 101 K CB -0.008 32.492 32.500 -0.001 0.000 0.753 101 K HN 0.311 nan 8.250 nan 0.000 0.466 102 N N -0.200 118.546 118.700 0.076 0.000 2.275 102 N HA 0.152 4.891 4.740 -0.000 0.000 0.236 102 N C -1.115 174.457 175.510 0.103 0.000 1.154 102 N CA -0.283 52.851 53.050 0.140 0.000 0.866 102 N CB 1.573 40.245 38.487 0.309 0.000 1.093 102 N HN 0.023 nan 8.380 nan 0.000 0.515 103 A N 0.113 123.019 122.820 0.142 0.000 2.422 103 A HA 0.501 4.821 4.320 -0.000 0.000 0.302 103 A C -1.428 176.353 177.584 0.328 0.000 1.041 103 A CA -0.803 51.376 52.037 0.238 0.000 0.708 103 A CB 1.404 20.602 19.000 0.330 0.000 1.257 103 A HN -0.023 nan 8.150 nan 0.000 0.414 104 D N 0.969 121.545 120.400 0.293 0.000 2.225 104 D HA 0.415 5.054 4.640 -0.000 0.000 0.249 104 D C -0.043 176.368 176.300 0.185 0.000 1.052 104 D CA -0.023 54.123 54.000 0.244 0.000 0.909 104 D CB 1.840 42.801 40.800 0.267 0.000 1.186 104 D HN 0.194 nan 8.370 nan 0.000 0.431 105 V N 2.384 122.271 119.914 -0.045 0.000 2.530 105 V HA 0.070 4.190 4.120 -0.000 0.000 0.282 105 V C 0.511 176.514 176.094 -0.150 0.000 1.048 105 V CA 0.096 62.209 62.300 -0.311 0.000 0.997 105 V CB 0.714 32.316 31.823 -0.368 0.000 0.987 105 V HN 0.513 nan 8.190 nan 0.000 0.477 106 F N 1.225 121.024 119.950 -0.251 0.000 2.746 106 F HA 0.410 4.937 4.527 -0.000 0.000 0.313 106 F C 1.009 176.728 175.800 -0.134 0.000 1.095 106 F CA 0.139 58.050 58.000 -0.148 0.000 1.224 106 F CB 0.864 39.796 39.000 -0.113 0.000 1.060 106 F HN 0.401 nan 8.300 nan 0.000 0.584 107 E N -0.269 119.916 120.200 -0.023 0.000 2.354 107 E HA 0.372 4.722 4.350 -0.000 0.000 0.283 107 E C -1.275 175.288 176.600 -0.062 0.000 0.938 107 E CA -0.145 56.229 56.400 -0.044 0.000 0.777 107 E CB 2.422 32.102 29.700 -0.033 0.000 1.222 107 E HN -0.178 nan 8.360 nan 0.000 0.423 108 T N 2.464 116.994 114.554 -0.041 0.000 2.952 108 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 108 T C -0.561 174.152 174.700 0.022 0.000 1.064 108 T CA -0.551 61.548 62.100 -0.002 0.000 1.008 108 T CB 0.995 69.852 68.868 -0.019 0.000 1.078 108 T HN 0.228 nan 8.240 nan 0.000 0.459 109 L N 2.622 123.892 121.223 0.078 0.000 2.441 109 L HA 0.661 5.001 4.340 -0.000 0.000 0.270 109 L C -0.841 176.115 176.870 0.143 0.000 0.973 109 L CA -0.982 53.903 54.840 0.075 0.000 0.842 109 L CB 1.985 44.050 42.059 0.011 0.000 1.239 109 L HN 0.369 nan 8.230 nan 0.000 0.406 110 V N 1.800 121.780 119.914 0.111 0.000 2.547 110 V HA 0.957 5.077 4.120 -0.000 0.000 0.299 110 V C 0.369 176.569 176.094 0.176 0.000 1.040 110 V CA -0.290 62.094 62.300 0.141 0.000 0.913 110 V CB 1.813 33.700 31.823 0.107 0.000 0.992 110 V HN 0.889 nan 8.190 nan 0.000 0.449 111 G N 1.735 110.681 108.800 0.245 0.000 2.623 111 G HA2 0.617 4.576 3.960 -0.000 0.000 0.290 111 G HA3 0.617 4.576 3.960 -0.000 0.000 0.290 111 G C -2.121 172.997 174.900 0.363 0.000 1.437 111 G CA -0.431 44.845 45.100 0.294 0.000 0.798 111 G HN 0.752 nan 8.290 nan 0.000 0.488 112 V N -0.642 119.457 119.914 0.308 0.000 2.971 112 V HA 0.761 4.881 4.120 -0.000 0.000 0.309 112 V C -0.130 176.045 176.094 0.134 0.000 1.130 112 V CA -0.472 61.873 62.300 0.074 0.000 0.964 112 V CB 2.328 34.003 31.823 -0.248 0.000 1.029 112 V HN 0.937 nan 8.190 nan 0.000 0.427 113 T N 6.178 120.717 114.554 -0.025 0.000 2.884 113 T HA 0.440 4.790 4.350 -0.000 0.000 0.298 113 T C -0.496 174.192 174.700 -0.021 0.000 0.998 113 T CA -0.057 62.021 62.100 -0.036 0.000 1.124 113 T CB 0.265 69.048 68.868 -0.140 0.000 0.931 113 T HN 0.664 nan 8.240 nan 0.000 0.531 114 K N 3.339 123.763 120.400 0.040 0.000 2.435 114 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 114 K C -2.494 174.086 176.600 -0.033 0.000 0.954 114 K CA -1.993 54.235 56.287 -0.098 0.000 0.820 114 K CB 1.298 33.553 32.500 -0.407 0.000 1.292 114 K HN 0.320 nan 8.250 nan 0.000 0.436 115 P HA 0.040 nan 4.420 nan 0.000 0.271 115 P C -0.449 176.847 177.300 -0.007 0.000 1.238 115 P CA -0.281 62.806 63.100 -0.021 0.000 0.794 115 P CB 0.403 32.085 31.700 -0.031 0.000 0.959 116 L N 1.867 123.099 121.223 0.015 0.000 2.453 116 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 116 L C 1.619 178.475 176.870 -0.024 0.000 1.182 116 L CA 0.107 54.968 54.840 0.034 0.000 0.858 116 L CB -0.049 42.043 42.059 0.056 0.000 1.120 116 L HN 0.329 nan 8.230 nan 0.000 0.474 117 N N 0.953 119.612 118.700 -0.069 0.000 2.432 117 N HA -0.017 4.723 4.740 -0.000 0.000 0.174 117 N C 0.755 176.019 175.510 -0.409 0.000 1.037 117 N CA 1.012 53.877 53.050 -0.308 0.000 0.892 117 N CB 0.334 38.532 38.487 -0.482 0.000 1.049 117 N HN 0.538 nan 8.380 nan 0.000 0.442 118 Y N -0.340 120.010 120.300 0.083 0.000 2.817 118 Y HA 0.363 4.913 4.550 -0.000 0.000 0.257 118 Y C 0.752 176.686 175.900 0.058 0.000 1.055 118 Y CA -0.246 57.895 58.100 0.068 0.000 1.319 118 Y CB 0.457 38.961 38.460 0.073 0.000 1.481 118 Y HN -0.165 nan 8.280 nan 0.000 0.471 119 I N 2.140 122.849 120.570 0.232 0.000 3.184 119 I HA 0.172 4.342 4.170 -0.000 0.000 0.311 119 I C 0.472 176.653 176.117 0.106 0.000 1.243 119 I CA -0.254 61.139 61.300 0.154 0.000 1.393 119 I CB -1.922 36.168 38.000 0.149 0.000 1.471 119 I HN 0.084 nan 8.210 nan 0.000 0.540 120 S N 0.412 116.163 115.700 0.086 0.000 2.669 120 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 120 S C 1.213 175.843 174.600 0.051 0.000 1.225 120 S CA -0.624 57.610 58.200 0.057 0.000 0.991 120 S CB 2.203 65.425 63.200 0.037 0.000 0.987 120 S HN 0.404 nan 8.310 nan 0.000 0.552 121 K N 0.257 120.681 120.400 0.040 0.000 2.103 121 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 121 K C 1.089 177.708 176.600 0.032 0.000 1.048 121 K CA 1.861 58.169 56.287 0.035 0.000 0.930 121 K CB -0.340 32.177 32.500 0.029 0.000 0.716 121 K HN 0.643 nan 8.250 nan 0.000 0.444 122 D N 0.479 120.896 120.400 0.028 0.000 2.084 122 D HA -0.116 4.523 4.640 -0.000 0.000 0.196 122 D C 1.683 178.001 176.300 0.031 0.000 0.985 122 D CA 1.337 55.352 54.000 0.025 0.000 0.826 122 D CB 0.108 40.919 40.800 0.018 0.000 0.978 122 D HN 0.235 nan 8.370 nan 0.000 0.456 123 K N -0.465 119.960 120.400 0.040 0.000 2.262 123 K HA 0.090 4.410 4.320 -0.000 0.000 0.200 123 K C 0.600 177.236 176.600 0.060 0.000 1.049 123 K CA 0.249 56.567 56.287 0.052 0.000 0.979 123 K CB 0.592 33.131 32.500 0.066 0.000 0.773 123 K HN -0.149 nan 8.250 nan 0.000 0.474 124 S N 0.800 116.537 115.700 0.062 0.000 2.564 124 S HA 0.204 4.673 4.470 -0.000 0.000 0.141 124 S C -2.334 172.298 174.600 0.053 0.000 1.474 124 S CA -1.258 56.978 58.200 0.061 0.000 1.236 124 S CB 0.670 63.917 63.200 0.077 0.000 1.481 124 S HN -0.091 nan 8.310 nan 0.000 0.397 125 P HA -0.008 nan 4.420 nan 0.000 0.218 125 P C 1.523 178.845 177.300 0.037 0.000 1.148 125 P CA 1.284 64.406 63.100 0.037 0.000 0.822 125 P CB -0.118 31.600 31.700 0.030 0.000 0.784 126 G N 0.204 109.026 108.800 0.037 0.000 2.395 126 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.214 126 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.214 126 G C 1.660 176.584 174.900 0.040 0.000 1.177 126 G CA 0.247 45.367 45.100 0.034 0.000 0.794 126 G HN 0.207 nan 8.290 nan 0.000 0.532 127 L N 0.838 122.089 121.223 0.047 0.000 2.141 127 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 127 L C 2.666 179.573 176.870 0.062 0.000 1.094 127 L CA 0.915 55.789 54.840 0.057 0.000 0.763 127 L CB -0.365 41.734 42.059 0.067 0.000 0.908 127 L HN 0.275 nan 8.230 nan 0.000 0.437 128 N N 0.813 119.550 118.700 0.062 0.000 2.223 128 N HA -0.186 4.553 4.740 -0.000 0.000 0.185 128 N C 1.842 177.384 175.510 0.053 0.000 1.016 128 N CA 1.338 54.425 53.050 0.062 0.000 0.863 128 N CB 0.195 38.718 38.487 0.059 0.000 0.983 128 N HN 0.314 nan 8.380 nan 0.000 0.429 129 A N 0.647 123.494 122.820 0.045 0.000 1.883 129 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 129 A C 2.365 179.974 177.584 0.043 0.000 1.186 129 A CA 1.938 53.998 52.037 0.039 0.000 0.624 129 A CB -1.420 17.600 19.000 0.033 0.000 0.822 129 A HN 0.462 nan 8.150 nan 0.000 0.444 130 G N -0.676 108.151 108.800 0.045 0.000 2.448 130 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 130 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 130 G C 1.421 176.355 174.900 0.058 0.000 1.127 130 G CA 1.159 46.287 45.100 0.047 0.000 0.766 130 G HN 0.424 nan 8.290 nan 0.000 0.552 131 L N 2.000 123.263 121.223 0.067 0.000 1.973 131 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 131 L C 3.071 179.985 176.870 0.074 0.000 1.073 131 L CA 2.705 57.593 54.840 0.080 0.000 0.746 131 L CB -1.011 41.100 42.059 0.086 0.000 0.891 131 L HN 0.302 nan 8.230 nan 0.000 0.433 132 S N -1.639 114.100 115.700 0.064 0.000 2.474 132 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 132 S C 1.637 176.269 174.600 0.054 0.000 0.997 132 S CA 0.828 59.063 58.200 0.058 0.000 0.949 132 S CB -0.887 62.342 63.200 0.049 0.000 0.766 132 S HN 0.619 nan 8.310 nan 0.000 0.517 133 S N 0.354 116.085 115.700 0.051 0.000 2.575 133 S HA 0.713 5.183 4.470 -0.000 0.000 0.237 133 S C 0.234 174.863 174.600 0.048 0.000 0.975 133 S CA -0.248 57.979 58.200 0.045 0.000 0.960 133 S CB 0.026 63.248 63.200 0.037 0.000 0.822 133 S HN 0.718 nan 8.310 nan 0.000 0.472 134 A N 0.976 123.831 122.820 0.060 0.000 2.356 134 A HA 0.840 5.160 4.320 -0.000 0.000 0.323 134 A C -0.170 177.463 177.584 0.082 0.000 1.119 134 A CA -0.614 51.461 52.037 0.063 0.000 0.790 134 A CB 1.750 20.791 19.000 0.069 0.000 1.273 134 A HN 0.444 nan 8.150 nan 0.000 0.452 135 T N 0.015 114.620 114.554 0.085 0.000 2.993 135 T HA 0.463 4.813 4.350 -0.000 0.000 0.312 135 T C -1.273 173.511 174.700 0.139 0.000 1.115 135 T CA -0.317 61.851 62.100 0.113 0.000 1.027 135 T CB 0.589 69.508 68.868 0.085 0.000 1.116 135 T HN 0.686 nan 8.240 nan 0.000 0.464 136 Y N 3.611 123.945 120.300 0.058 0.000 2.526 136 Y HA 0.494 5.044 4.550 -0.000 0.000 0.330 136 Y C 0.445 176.373 175.900 0.046 0.000 1.156 136 Y CA 0.677 58.814 58.100 0.061 0.000 1.419 136 Y CB 0.587 39.090 38.460 0.072 0.000 1.250 136 Y HN 0.680 nan 8.280 nan 0.000 0.540 137 S N 3.472 119.046 115.700 -0.210 0.000 2.664 137 S HA 0.728 5.198 4.470 -0.000 0.000 0.304 137 S C -0.064 174.436 174.600 -0.167 0.000 1.099 137 S CA -0.100 58.036 58.200 -0.105 0.000 1.003 137 S CB 1.243 64.373 63.200 -0.116 0.000 1.092 137 S HN 1.362 nan 8.310 nan 0.000 0.525 138 G N 2.769 111.570 108.800 0.002 0.000 2.682 138 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.256 138 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.256 138 G C -2.843 172.162 174.900 0.175 0.000 1.333 138 G CA -0.726 44.396 45.100 0.037 0.000 0.904 138 G HN 0.573 nan 8.290 nan 0.000 0.569 139 P HA 0.446 nan 4.420 nan 0.000 0.268 139 P C 0.326 177.754 177.300 0.212 0.000 1.208 139 P CA 0.665 63.849 63.100 0.140 0.000 0.777 139 P CB 0.170 31.923 31.700 0.088 0.000 0.875 140 A N 4.117 127.001 122.820 0.107 0.000 2.520 140 A HA 0.266 4.585 4.320 -0.000 0.000 0.245 140 A C -1.768 175.835 177.584 0.033 0.000 1.072 140 A CA -0.942 51.118 52.037 0.038 0.000 0.761 140 A CB -1.305 17.686 19.000 -0.016 0.000 1.004 140 A HN 0.436 nan 8.150 nan 0.000 0.499 141 P HA 0.100 nan 4.420 nan 0.000 0.267 141 P C 0.028 177.273 177.300 -0.092 0.000 1.209 141 P CA 0.135 63.252 63.100 0.028 0.000 0.763 141 P CB 0.665 32.366 31.700 0.000 0.000 0.816 142 R N 1.894 122.275 120.500 -0.199 0.000 2.254 142 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 142 R C 0.164 176.154 176.300 -0.516 0.000 0.957 142 R CA 0.745 56.564 56.100 -0.469 0.000 1.024 142 R CB -0.011 29.843 30.300 -0.743 0.000 0.952 142 R HN 0.531 nan 8.270 nan 0.000 0.484 143 Y N -1.062 119.202 120.300 -0.060 0.000 2.485 143 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 143 Y C -0.258 175.572 175.900 -0.118 0.000 0.998 143 Y CA -1.222 56.831 58.100 -0.078 0.000 1.059 143 Y CB 1.786 40.190 38.460 -0.094 0.000 1.234 143 Y HN -0.361 nan 8.280 nan 0.000 0.461 144 V N 4.845 124.787 119.914 0.047 0.000 2.680 144 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 144 V C -1.333 174.655 176.094 -0.178 0.000 1.052 144 V CA -0.799 61.423 62.300 -0.130 0.000 0.908 144 V CB 1.476 33.213 31.823 -0.144 0.000 1.001 144 V HN 0.619 nan 8.190 nan 0.000 0.431 145 I N 6.508 126.891 120.570 -0.312 0.000 2.499 145 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 145 I C -0.666 175.334 176.117 -0.196 0.000 1.048 145 I CA -0.712 60.431 61.300 -0.262 0.000 1.062 145 I CB 1.582 39.340 38.000 -0.402 0.000 1.238 145 I HN 0.266 nan 8.210 nan 0.000 0.426 146 V N 7.018 126.797 119.914 -0.225 0.000 2.409 146 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 146 V C -0.069 175.885 176.094 -0.233 0.000 1.020 146 V CA -0.379 61.760 62.300 -0.269 0.000 0.848 146 V CB 2.488 34.038 31.823 -0.454 0.000 0.990 146 V HN 0.505 nan 8.190 nan 0.000 0.430 147 I N 7.609 128.092 120.570 -0.145 0.000 2.448 147 I HA 0.372 4.542 4.170 -0.000 0.000 0.281 147 I C -2.539 173.516 176.117 -0.104 0.000 1.027 147 I CA -1.924 59.302 61.300 -0.124 0.000 1.111 147 I CB 2.685 40.633 38.000 -0.087 0.000 1.236 147 I HN 0.415 nan 8.210 nan 0.000 0.452 148 P HA 0.214 nan 4.420 nan 0.000 0.280 148 P C -0.730 176.597 177.300 0.046 0.000 1.244 148 P CA -0.181 62.896 63.100 -0.038 0.000 0.784 148 P CB 1.479 33.147 31.700 -0.054 0.000 0.913 149 V N 3.825 123.832 119.914 0.155 0.000 2.604 149 V HA 0.519 4.639 4.120 -0.000 0.000 0.305 149 V C 0.115 176.396 176.094 0.310 0.000 1.043 149 V CA -0.568 61.878 62.300 0.244 0.000 0.888 149 V CB 1.972 33.972 31.823 0.294 0.000 0.995 149 V HN 0.499 nan 8.190 nan 0.000 0.429 150 K N 3.539 124.099 120.400 0.267 0.000 2.443 150 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 150 K C -0.938 175.829 176.600 0.279 0.000 0.933 150 K CA -0.725 55.714 56.287 0.253 0.000 0.792 150 K CB 1.944 34.547 32.500 0.171 0.000 1.185 150 K HN 0.667 nan 8.250 nan 0.000 0.425 151 K N 1.813 122.373 120.400 0.267 0.000 2.139 151 K HA 0.253 4.573 4.320 -0.000 0.000 0.243 151 K C -0.173 176.574 176.600 0.245 0.000 0.983 151 K CA -1.072 55.267 56.287 0.087 0.000 0.890 151 K CB 0.897 33.105 32.500 -0.487 0.000 1.090 151 K HN 0.733 nan 8.250 nan 0.000 0.445 152 N N -0.072 118.769 118.700 0.235 0.000 2.413 152 N HA 0.152 4.892 4.740 -0.000 0.000 0.266 152 N C 0.673 176.423 175.510 0.400 0.000 1.238 152 N CA -0.165 53.067 53.050 0.303 0.000 0.972 152 N CB 0.281 38.917 38.487 0.248 0.000 1.210 152 N HN 0.530 nan 8.380 nan 0.000 0.547 153 A N -0.222 122.804 122.820 0.343 0.000 1.958 153 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 153 A C 1.866 179.604 177.584 0.258 0.000 1.178 153 A CA 1.548 53.775 52.037 0.317 0.000 0.642 153 A CB -0.826 18.294 19.000 0.200 0.000 0.816 153 A HN 0.772 nan 8.150 nan 0.000 0.453 154 E N -1.185 119.150 120.200 0.225 0.000 2.110 154 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 154 E C 1.856 178.450 176.600 -0.011 0.000 0.988 154 E CA 1.099 57.596 56.400 0.162 0.000 0.804 154 E CB -0.345 29.527 29.700 0.288 0.000 0.745 154 E HN 0.953 nan 8.360 nan 0.000 0.458 155 W N 0.230 121.367 121.300 -0.271 0.000 2.381 155 W HA -0.179 4.481 4.660 0.000 0.000 0.301 155 W C 1.308 177.553 176.519 -0.457 0.000 1.205 155 W CA 0.788 57.684 57.345 -0.747 0.000 1.285 155 W CB -0.867 28.083 29.460 -0.850 0.000 1.133 155 W HN 0.079 nan 8.180 nan 0.000 0.521 156 W N 1.060 122.393 121.300 0.055 0.000 2.465 156 W HA -0.126 4.533 4.660 -0.000 0.000 0.268 156 W C 1.685 178.139 176.519 -0.108 0.000 1.242 156 W CA 0.888 58.248 57.345 0.024 0.000 1.248 156 W CB -0.669 28.885 29.460 0.156 0.000 1.118 156 W HN -0.104 nan 8.180 nan 0.000 0.587 157 N N -0.409 118.336 118.700 0.075 0.000 2.398 157 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 157 N C 0.405 175.857 175.510 -0.096 0.000 1.122 157 N CA 0.363 53.421 53.050 0.014 0.000 0.866 157 N CB -0.061 38.450 38.487 0.041 0.000 0.970 157 N HN -0.049 nan 8.380 nan 0.000 0.462 158 M N 0.590 120.038 119.600 -0.253 0.000 2.242 158 M HA 0.103 4.583 4.480 -0.000 0.000 0.344 158 M C 0.704 176.855 176.300 -0.248 0.000 1.140 158 M CA -0.309 54.795 55.300 -0.327 0.000 1.160 158 M CB 0.854 33.075 32.600 -0.632 0.000 1.491 158 M HN 0.111 nan 8.290 nan 0.000 0.459 159 S N 2.503 118.096 115.700 -0.178 0.000 2.569 159 S HA 0.107 4.577 4.470 -0.000 0.000 0.274 159 S C -2.076 172.446 174.600 -0.129 0.000 1.353 159 S CA -0.992 57.139 58.200 -0.115 0.000 1.023 159 S CB 0.202 63.351 63.200 -0.084 0.000 0.876 159 S HN 0.466 nan 8.310 nan 0.000 0.540 160 P HA -0.052 nan 4.420 nan 0.000 0.218 160 P C 0.931 178.238 177.300 0.012 0.000 1.148 160 P CA 1.166 64.278 63.100 0.021 0.000 0.822 160 P CB 0.009 31.738 31.700 0.048 0.000 0.784 161 E N -0.313 119.871 120.200 -0.026 0.000 2.107 161 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 161 E C 1.911 178.466 176.600 -0.075 0.000 0.982 161 E CA 1.011 57.395 56.400 -0.027 0.000 0.809 161 E CB -0.639 29.047 29.700 -0.023 0.000 0.756 161 E HN 0.393 nan 8.360 nan 0.000 0.459 162 E N 0.485 120.605 120.200 -0.133 0.000 2.051 162 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 162 E C 2.153 178.577 176.600 -0.294 0.000 0.991 162 E CA 0.881 57.163 56.400 -0.195 0.000 0.799 162 E CB -0.069 29.486 29.700 -0.242 0.000 0.748 162 E HN 0.133 nan 8.360 nan 0.000 0.449 163 R N 0.380 120.631 120.500 -0.415 0.000 2.081 163 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 163 R C 2.532 178.549 176.300 -0.472 0.000 1.131 163 R CA 0.920 56.643 56.100 -0.628 0.000 0.960 163 R CB -0.477 29.436 30.300 -0.646 0.000 0.856 163 R HN 0.136 nan 8.270 nan 0.000 0.436 164 L N 2.040 123.146 121.223 -0.196 0.000 1.990 164 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 164 L C 2.287 179.097 176.870 -0.100 0.000 1.072 164 L CA 2.003 56.797 54.840 -0.078 0.000 0.755 164 L CB -0.582 41.550 42.059 0.121 0.000 0.889 164 L HN 0.052 nan 8.230 nan 0.000 0.432 165 K N -1.132 119.220 120.400 -0.079 0.000 2.147 165 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 165 K C 1.835 178.411 176.600 -0.040 0.000 1.049 165 K CA 1.489 57.750 56.287 -0.044 0.000 0.936 165 K CB -0.147 32.332 32.500 -0.035 0.000 0.722 165 K HN 0.360 nan 8.250 nan 0.000 0.446 166 E N 0.595 120.753 120.200 -0.070 0.000 2.072 166 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 166 E C 1.974 178.586 176.600 0.020 0.000 0.985 166 E CA 1.070 57.480 56.400 0.016 0.000 0.801 166 E CB -0.136 29.631 29.700 0.112 0.000 0.750 166 E HN 0.394 nan 8.360 nan 0.000 0.452 167 M N 0.432 119.972 119.600 -0.100 0.000 2.394 167 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 167 M C 1.732 178.045 176.300 0.021 0.000 1.073 167 M CA 0.996 56.220 55.300 -0.127 0.000 1.111 167 M CB -0.713 31.620 32.600 -0.446 0.000 1.401 167 M HN 0.111 nan 8.290 nan 0.000 0.448 168 E N -0.352 119.860 120.200 0.020 0.000 2.208 168 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 168 E C 2.125 178.764 176.600 0.065 0.000 0.988 168 E CA 0.679 57.112 56.400 0.056 0.000 0.828 168 E CB 0.145 29.869 29.700 0.039 0.000 0.763 168 E HN 0.222 nan 8.360 nan 0.000 0.478 169 V N 0.441 120.392 119.914 0.061 0.000 2.453 169 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 169 V C 2.154 178.293 176.094 0.075 0.000 1.048 169 V CA 2.060 64.394 62.300 0.056 0.000 1.049 169 V CB -0.429 31.421 31.823 0.044 0.000 0.672 169 V HN 0.342 nan 8.190 nan 0.000 0.457 170 H N 0.296 119.364 119.070 -0.003 0.000 2.353 170 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 170 H C 2.285 177.623 175.328 0.017 0.000 1.090 170 H CA 2.292 58.338 56.048 -0.003 0.000 1.327 170 H CB -0.015 29.736 29.762 -0.019 0.000 1.383 170 H HN 0.363 nan 8.280 nan 0.000 0.508 171 T N -0.736 113.924 114.554 0.176 0.000 2.896 171 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 171 T C 1.891 176.626 174.700 0.060 0.000 1.050 171 T CA 1.397 63.575 62.100 0.130 0.000 1.140 171 T CB -0.332 68.631 68.868 0.158 0.000 0.877 171 T HN 0.453 nan 8.240 nan 0.000 0.457 172 T N 2.619 117.202 114.554 0.047 0.000 2.635 172 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 172 T C -0.380 174.337 174.700 0.028 0.000 1.040 172 T CA 1.421 63.542 62.100 0.035 0.000 1.156 172 T CB -1.126 67.759 68.868 0.028 0.000 0.863 172 T HN 0.428 nan 8.240 nan 0.000 0.430 173 P HA 0.164 nan 4.420 nan 0.000 0.261 173 P C 1.060 178.422 177.300 0.102 0.000 1.268 173 P CA 0.713 63.836 63.100 0.039 0.000 0.833 173 P CB -0.060 31.652 31.700 0.019 0.000 1.231 174 T N -3.102 111.487 114.554 0.059 0.000 3.039 174 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 174 T C 1.962 176.766 174.700 0.174 0.000 1.052 174 T CA 0.046 62.205 62.100 0.099 0.000 1.125 174 T CB -1.038 67.771 68.868 -0.097 0.000 0.908 174 T HN -0.069 nan 8.240 nan 0.000 0.473 175 L N 1.436 122.724 121.223 0.107 0.000 2.089 175 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 175 L C 3.248 180.167 176.870 0.083 0.000 1.079 175 L CA 1.470 56.370 54.840 0.100 0.000 0.758 175 L CB -0.770 41.332 42.059 0.071 0.000 0.891 175 L HN 0.407 nan 8.230 nan 0.000 0.433 176 A N -0.812 122.033 122.820 0.041 0.000 1.986 176 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 176 A C 1.869 179.377 177.584 -0.126 0.000 1.171 176 A CA 1.571 53.561 52.037 -0.078 0.000 0.640 176 A CB -0.833 18.059 19.000 -0.180 0.000 0.811 176 A HN 0.498 nan 8.150 nan 0.000 0.451 177 Y N -0.290 120.005 120.300 -0.008 0.000 2.529 177 Y HA 0.142 4.692 4.550 -0.000 0.000 0.290 177 Y C 1.783 177.708 175.900 0.040 0.000 1.177 177 Y CA 0.187 58.287 58.100 -0.000 0.000 1.305 177 Y CB -0.254 38.196 38.460 -0.017 0.000 1.047 177 Y HN 0.190 nan 8.280 nan 0.000 0.522 178 L N -0.292 121.032 121.223 0.169 0.000 2.261 178 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 178 L C 2.232 179.163 176.870 0.102 0.000 1.114 178 L CA 1.044 55.982 54.840 0.165 0.000 0.777 178 L CB -0.641 41.505 42.059 0.144 0.000 0.910 178 L HN 0.294 nan 8.230 nan 0.000 0.440 179 V N -3.974 115.939 119.914 -0.002 0.000 3.380 179 V HA -0.009 4.111 4.120 -0.000 0.000 0.268 179 V C 1.518 177.407 176.094 -0.342 0.000 1.168 179 V CA 1.608 63.832 62.300 -0.127 0.000 1.156 179 V CB -0.310 31.440 31.823 -0.122 0.000 0.785 179 V HN 0.382 nan 8.190 nan 0.000 0.487 180 N N -0.793 117.805 118.700 -0.171 0.000 2.297 180 N HA 0.282 5.022 4.740 -0.000 0.000 0.208 180 N C -0.155 175.402 175.510 0.080 0.000 1.176 180 N CA 0.551 53.513 53.050 -0.146 0.000 0.882 180 N CB 1.562 40.076 38.487 0.046 0.000 1.134 180 N HN 0.405 nan 8.380 nan 0.000 0.489 181 V N 0.689 120.763 119.914 0.266 0.000 2.925 181 V HA 0.465 4.585 4.120 -0.000 0.000 0.311 181 V C -0.679 175.697 176.094 0.469 0.000 1.104 181 V CA -0.912 61.636 62.300 0.415 0.000 0.954 181 V CB 2.600 34.661 31.823 0.397 0.000 1.022 181 V HN -0.127 nan 8.190 nan 0.000 0.427 182 K N 3.145 123.793 120.400 0.414 0.000 2.292 182 K HA 0.733 5.053 4.320 -0.000 0.000 0.257 182 K C -0.728 176.057 176.600 0.309 0.000 0.940 182 K CA -0.792 55.684 56.287 0.315 0.000 0.811 182 K CB 2.235 34.840 32.500 0.175 0.000 1.120 182 K HN 0.816 nan 8.250 nan 0.000 0.428 183 R N 1.417 122.072 120.500 0.258 0.000 2.670 183 R HA 0.545 4.885 4.340 -0.000 0.000 0.289 183 R C -1.148 175.186 176.300 0.056 0.000 0.965 183 R CA -1.151 55.015 56.100 0.110 0.000 0.899 183 R CB 1.998 32.465 30.300 0.278 0.000 1.173 183 R HN 0.337 nan 8.270 nan 0.000 0.456 184 K N 2.414 122.800 120.400 -0.023 0.000 2.464 184 K HA 0.396 4.715 4.320 -0.000 0.000 0.253 184 K C -1.847 174.724 176.600 -0.049 0.000 0.933 184 K CA -1.012 55.274 56.287 -0.001 0.000 0.801 184 K CB 2.079 34.602 32.500 0.038 0.000 1.271 184 K HN 0.547 nan 8.250 nan 0.000 0.430 185 L N 4.405 125.555 121.223 -0.123 0.000 2.313 185 L HA 0.488 4.828 4.340 -0.000 0.000 0.283 185 L C -1.828 174.935 176.870 -0.178 0.000 1.013 185 L CA -0.171 54.615 54.840 -0.090 0.000 0.816 185 L CB 0.806 42.798 42.059 -0.112 0.000 1.236 185 L HN 0.589 nan 8.230 nan 0.000 0.419 186 Y N 2.892 123.197 120.300 0.007 0.000 2.446 186 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 186 Y C -0.375 175.543 175.900 0.030 0.000 1.055 186 Y CA -0.581 57.568 58.100 0.081 0.000 1.101 186 Y CB 1.488 40.050 38.460 0.171 0.000 1.221 186 Y HN 0.574 nan 8.280 nan 0.000 0.460 187 H N -0.446 118.806 119.070 0.304 0.000 2.457 187 H HA 0.439 4.995 4.556 -0.000 0.000 0.335 187 H C -0.165 175.230 175.328 0.112 0.000 1.115 187 H CA -0.390 55.789 56.048 0.218 0.000 1.219 187 H CB 1.823 31.689 29.762 0.172 0.000 1.471 187 H HN 0.650 nan 8.280 nan 0.000 0.491 188 S N 0.297 116.055 115.700 0.098 0.000 2.651 188 S HA 0.029 4.499 4.470 -0.000 0.000 0.259 188 S C 0.039 174.632 174.600 -0.012 0.000 1.073 188 S CA -0.273 57.960 58.200 0.055 0.000 1.090 188 S CB 0.538 63.766 63.200 0.048 0.000 1.042 188 S HN 0.684 nan 8.310 nan 0.000 0.581 189 T N 2.413 116.912 114.554 -0.092 0.000 2.819 189 T HA 0.336 4.686 4.350 -0.000 0.000 0.282 189 T C 1.469 176.120 174.700 -0.082 0.000 1.013 189 T CA 1.158 63.181 62.100 -0.129 0.000 1.159 189 T CB 0.083 68.799 68.868 -0.254 0.000 1.007 189 T HN 0.627 nan 8.240 nan 0.000 0.514 190 G N 2.326 111.086 108.800 -0.067 0.000 2.304 190 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 190 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 190 G C 0.737 175.634 174.900 -0.005 0.000 1.014 190 G CA 0.442 45.517 45.100 -0.041 0.000 0.619 190 G HN 0.662 nan 8.290 nan 0.000 0.525 191 L N -0.764 120.469 121.223 0.015 0.000 2.515 191 L HA 0.501 4.841 4.340 -0.000 0.000 0.223 191 L C 0.833 177.723 176.870 0.034 0.000 1.079 191 L CA 0.565 55.430 54.840 0.042 0.000 0.857 191 L CB 0.364 42.479 42.059 0.094 0.000 1.050 191 L HN 0.216 nan 8.230 nan 0.000 0.476 192 D N -2.018 118.395 120.400 0.023 0.000 2.692 192 D HA 0.148 4.788 4.640 -0.000 0.000 0.303 192 D C -1.201 175.103 176.300 0.006 0.000 1.278 192 D CA -0.566 53.444 54.000 0.017 0.000 0.852 192 D CB 1.429 42.247 40.800 0.031 0.000 1.375 192 D HN -0.175 nan 8.370 nan 0.000 0.453 193 D N 0.853 121.256 120.400 0.005 0.000 2.801 193 D HA 0.225 4.864 4.640 -0.000 0.000 0.232 193 D C -0.425 175.883 176.300 0.014 0.000 1.128 193 D CA 0.627 54.631 54.000 0.007 0.000 1.003 193 D CB 0.047 40.850 40.800 0.006 0.000 1.110 193 D HN 0.151 nan 8.370 nan 0.000 0.477 194 T N -1.003 113.557 114.554 0.010 0.000 2.893 194 T HA 0.039 4.389 4.350 -0.000 0.000 0.337 194 T C -0.081 174.598 174.700 -0.035 0.000 1.587 194 T CA -0.629 61.483 62.100 0.019 0.000 1.066 194 T CB 1.633 70.517 68.868 0.027 0.000 1.414 194 T HN -0.213 nan 8.240 nan 0.000 0.488 195 D N 0.875 121.233 120.400 -0.070 0.000 2.194 195 D HA 0.228 4.868 4.640 -0.000 0.000 0.204 195 D C 0.184 176.020 176.300 -0.773 0.000 0.964 195 D CA 1.409 55.166 54.000 -0.405 0.000 0.846 195 D CB 0.138 40.695 40.800 -0.404 0.000 0.962 195 D HN 0.455 nan 8.370 nan 0.000 0.490 196 F N -0.772 119.249 119.950 0.119 0.000 2.645 196 F HA 0.479 5.005 4.527 -0.000 0.000 0.310 196 F C -0.453 175.354 175.800 0.011 0.000 1.102 196 F CA -1.063 56.967 58.000 0.051 0.000 0.952 196 F CB 1.693 40.698 39.000 0.008 0.000 1.326 196 F HN -0.412 nan 8.300 nan 0.000 0.456 197 I N 1.423 122.112 120.570 0.199 0.000 2.418 197 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 197 I C -0.379 175.760 176.117 0.038 0.000 1.008 197 I CA -0.532 60.767 61.300 -0.001 0.000 1.104 197 I CB 2.233 40.116 38.000 -0.194 0.000 1.264 197 I HN 0.720 nan 8.210 nan 0.000 0.438 198 T N 2.459 116.988 114.554 -0.042 0.000 2.945 198 T HA 0.596 4.946 4.350 -0.000 0.000 0.286 198 T C -1.041 173.529 174.700 -0.217 0.000 1.025 198 T CA -0.695 61.350 62.100 -0.092 0.000 1.039 198 T CB 1.919 70.803 68.868 0.026 0.000 1.068 198 T HN 0.452 nan 8.240 nan 0.000 0.497 199 Y N 1.525 121.445 120.300 -0.634 0.000 2.361 199 Y HA 0.618 5.168 4.550 -0.000 0.000 0.328 199 Y C -2.307 173.138 175.900 -0.757 0.000 1.044 199 Y CA -1.726 56.115 58.100 -0.431 0.000 1.085 199 Y CB 1.307 39.782 38.460 0.025 0.000 1.194 199 Y HN 0.742 nan 8.280 nan 0.000 0.438 200 F N 3.393 123.015 119.950 -0.547 0.000 2.565 200 F HA 0.546 5.073 4.527 -0.000 0.000 0.313 200 F C -0.579 174.895 175.800 -0.544 0.000 1.091 200 F CA -0.932 56.852 58.000 -0.361 0.000 0.915 200 F CB 2.287 41.177 39.000 -0.184 0.000 1.208 200 F HN 0.362 nan 8.300 nan 0.000 0.453 201 E N 1.118 121.264 120.200 -0.090 0.000 2.191 201 E HA 0.540 4.890 4.350 -0.000 0.000 0.263 201 E C -1.008 175.642 176.600 0.083 0.000 0.881 201 E CA -0.630 55.734 56.400 -0.060 0.000 0.757 201 E CB 2.505 32.201 29.700 -0.007 0.000 1.147 201 E HN 0.563 nan 8.360 nan 0.000 0.414 202 T N 1.171 115.766 114.554 0.068 0.000 2.883 202 T HA 0.146 4.496 4.350 -0.000 0.000 0.301 202 T C -0.441 174.401 174.700 0.237 0.000 1.158 202 T CA -0.482 61.733 62.100 0.192 0.000 1.007 202 T CB 1.652 70.603 68.868 0.137 0.000 1.186 202 T HN 0.375 nan 8.240 nan 0.000 0.499 203 D N 0.756 121.318 120.400 0.269 0.000 2.354 203 D HA 0.162 4.802 4.640 -0.000 0.000 0.209 203 D C -0.177 176.291 176.300 0.280 0.000 1.015 203 D CA 0.211 54.374 54.000 0.271 0.000 0.867 203 D CB 0.415 41.326 40.800 0.186 0.000 0.933 203 D HN 0.378 nan 8.370 nan 0.000 0.520 204 D N 0.368 120.886 120.400 0.197 0.000 2.458 204 D HA 0.123 4.763 4.640 -0.000 0.000 0.258 204 D C 1.238 177.595 176.300 0.095 0.000 1.134 204 D CA -0.250 53.829 54.000 0.132 0.000 0.915 204 D CB 0.543 41.410 40.800 0.112 0.000 1.028 204 D HN 0.094 nan 8.370 nan 0.000 0.508 205 L N 1.407 122.627 121.223 -0.004 0.000 2.083 205 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 205 L C 2.167 179.045 176.870 0.013 0.000 1.083 205 L CA 1.014 55.813 54.840 -0.068 0.000 0.752 205 L CB -0.337 41.553 42.059 -0.281 0.000 0.899 205 L HN 0.315 nan 8.230 nan 0.000 0.433 206 T N 0.099 114.659 114.554 0.009 0.000 2.684 206 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 206 T C 2.061 176.791 174.700 0.050 0.000 1.036 206 T CA 1.448 63.559 62.100 0.018 0.000 1.148 206 T CB -0.337 68.542 68.868 0.018 0.000 0.863 206 T HN 0.458 nan 8.240 nan 0.000 0.436 207 A N 1.020 123.900 122.820 0.101 0.000 1.908 207 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 207 A C 2.043 179.685 177.584 0.097 0.000 1.181 207 A CA 1.470 53.618 52.037 0.184 0.000 0.627 207 A CB -1.078 18.066 19.000 0.240 0.000 0.818 207 A HN 0.454 nan 8.150 nan 0.000 0.445 208 F N 1.481 121.384 119.950 -0.078 0.000 2.171 208 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 208 F C 2.204 177.848 175.800 -0.260 0.000 1.090 208 F CA 1.754 59.627 58.000 -0.211 0.000 1.293 208 F CB -0.256 38.626 39.000 -0.197 0.000 1.013 208 F HN 0.443 nan 8.300 nan 0.000 0.486 209 N N 0.270 118.915 118.700 -0.091 0.000 2.058 209 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 209 N C 1.620 176.989 175.510 -0.234 0.000 1.037 209 N CA 1.596 54.548 53.050 -0.163 0.000 0.848 209 N CB -0.426 38.017 38.487 -0.073 0.000 1.021 209 N HN 0.280 nan 8.380 nan 0.000 0.422 210 N N 1.422 120.026 118.700 -0.159 0.000 2.094 210 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 210 N C 1.926 177.242 175.510 -0.325 0.000 1.023 210 N CA 0.839 53.809 53.050 -0.134 0.000 0.857 210 N CB -0.604 37.906 38.487 0.037 0.000 1.013 210 N HN 0.336 nan 8.380 nan 0.000 0.426 211 L N 0.916 121.716 121.223 -0.705 0.000 1.989 211 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 211 L C 2.162 178.589 176.870 -0.739 0.000 1.071 211 L CA 1.634 55.784 54.840 -1.150 0.000 0.749 211 L CB -0.575 40.572 42.059 -1.521 0.000 0.890 211 L HN 0.061 nan 8.230 nan 0.000 0.431 212 M N -0.948 118.204 119.600 -0.747 0.000 2.213 212 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 212 M C 2.378 178.571 176.300 -0.179 0.000 1.062 212 M CA 1.678 56.675 55.300 -0.506 0.000 1.105 212 M CB -0.982 31.252 32.600 -0.609 0.000 1.385 212 M HN 0.380 nan 8.290 nan 0.000 0.417 213 L N -0.996 120.113 121.223 -0.190 0.000 2.046 213 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 213 L C 2.579 179.405 176.870 -0.074 0.000 1.077 213 L CA 0.883 55.675 54.840 -0.080 0.000 0.747 213 L CB -0.597 41.414 42.059 -0.080 0.000 0.896 213 L HN 0.234 nan 8.230 nan 0.000 0.432 214 S N -0.215 115.406 115.700 -0.132 0.000 2.380 214 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 214 S C 1.788 176.330 174.600 -0.097 0.000 1.043 214 S CA 1.483 59.617 58.200 -0.109 0.000 1.038 214 S CB -0.191 62.917 63.200 -0.153 0.000 0.872 214 S HN 0.174 nan 8.310 nan 0.000 0.456 215 L N 0.701 121.862 121.223 -0.102 0.000 2.209 215 L HA 0.284 4.623 4.340 -0.000 0.000 0.207 215 L C 2.391 179.252 176.870 -0.016 0.000 1.094 215 L CA 1.132 55.941 54.840 -0.051 0.000 0.790 215 L CB -1.275 40.784 42.059 0.001 0.000 0.932 215 L HN 0.267 nan 8.230 nan 0.000 0.447 216 A N -1.270 121.569 122.820 0.032 0.000 2.015 216 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 216 A C 1.987 179.500 177.584 -0.118 0.000 1.163 216 A CA 1.131 53.119 52.037 -0.082 0.000 0.646 216 A CB -0.375 18.679 19.000 0.090 0.000 0.806 216 A HN 0.541 nan 8.150 nan 0.000 0.448 217 Q N -0.265 119.492 119.800 -0.072 0.000 2.365 217 Q HA 0.188 4.528 4.340 -0.000 0.000 0.203 217 Q C 0.086 176.043 176.000 -0.071 0.000 0.929 217 Q CA 0.169 55.930 55.803 -0.069 0.000 0.948 217 Q CB 0.142 28.851 28.738 -0.049 0.000 1.043 217 Q HN 0.650 nan 8.270 nan 0.000 0.505 218 V N -3.570 116.296 119.914 -0.081 0.000 3.019 218 V HA 0.322 4.442 4.120 -0.000 0.000 0.317 218 V C 0.931 176.977 176.094 -0.079 0.000 1.094 218 V CA -0.998 61.267 62.300 -0.058 0.000 1.000 218 V CB 1.969 33.775 31.823 -0.028 0.000 1.060 218 V HN -0.066 nan 8.190 nan 0.000 0.443 219 K N 0.589 120.966 120.400 -0.038 0.000 2.044 219 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 219 K C 1.963 178.553 176.600 -0.017 0.000 1.049 219 K CA 2.360 58.627 56.287 -0.032 0.000 0.927 219 K CB -0.239 32.296 32.500 0.058 0.000 0.713 219 K HN 0.974 nan 8.250 nan 0.000 0.443 220 E N 0.842 121.079 120.200 0.063 0.000 2.114 220 E HA -0.323 4.026 4.350 -0.000 0.000 0.199 220 E C 1.728 178.119 176.600 -0.348 0.000 1.008 220 E CA 1.695 58.116 56.400 0.035 0.000 0.810 220 E CB -0.372 29.290 29.700 -0.064 0.000 0.739 220 E HN 0.484 nan 8.360 nan 0.000 0.456 221 N N 0.193 118.649 118.700 -0.406 0.000 2.417 221 N HA -0.180 4.559 4.740 -0.000 0.000 0.187 221 N C 1.541 176.706 175.510 -0.576 0.000 1.027 221 N CA 0.775 53.471 53.050 -0.590 0.000 0.891 221 N CB 0.017 38.213 38.487 -0.486 0.000 0.956 221 N HN 0.168 nan 8.380 nan 0.000 0.442 222 K N -0.629 119.439 120.400 -0.554 0.000 2.283 222 K HA -0.090 4.229 4.320 -0.000 0.000 0.202 222 K C 0.720 176.871 176.600 -0.749 0.000 1.048 222 K CA 0.919 56.805 56.287 -0.668 0.000 0.948 222 K CB 0.053 32.064 32.500 -0.816 0.000 0.742 222 K HN 0.259 nan 8.250 nan 0.000 0.458 223 F N -0.503 119.240 119.950 -0.346 0.000 2.721 223 F HA 0.088 4.615 4.527 -0.000 0.000 0.301 223 F C 0.536 176.185 175.800 -0.252 0.000 1.096 223 F CA -0.472 57.383 58.000 -0.241 0.000 1.308 223 F CB 0.086 38.996 39.000 -0.150 0.000 1.086 223 F HN -0.071 nan 8.300 nan 0.000 0.587 224 H N 1.399 120.402 119.070 -0.111 0.000 3.107 224 H HA 0.078 4.634 4.556 -0.000 0.000 0.301 224 H C 1.278 176.591 175.328 -0.026 0.000 0.981 224 H CA 0.302 56.283 56.048 -0.111 0.000 1.443 224 H CB 1.233 30.819 29.762 -0.294 0.000 1.479 224 H HN 0.131 nan 8.280 nan 0.000 0.564 225 V N 1.406 121.425 119.914 0.176 0.000 3.661 225 V HA 0.288 4.408 4.120 -0.000 0.000 0.271 225 V C 0.854 177.031 176.094 0.137 0.000 1.315 225 V CA 0.146 62.525 62.300 0.132 0.000 1.072 225 V CB 0.230 32.126 31.823 0.122 0.000 0.830 225 V HN 0.493 nan 8.190 nan 0.000 0.443 226 R N -0.653 119.948 120.500 0.169 0.000 2.574 226 R HA 0.423 4.763 4.340 -0.000 0.000 0.288 226 R C -2.202 174.223 176.300 0.208 0.000 1.004 226 R CA -0.588 55.605 56.100 0.154 0.000 0.895 226 R CB 2.014 32.381 30.300 0.112 0.000 1.191 226 R HN 0.310 nan 8.270 nan 0.000 0.444 227 W N 5.533 126.783 121.300 -0.083 0.000 1.177 227 W HA 0.427 5.087 4.660 -0.000 0.000 0.309 227 W C -0.323 176.126 176.519 -0.117 0.000 0.863 227 W CA 0.486 57.721 57.345 -0.184 0.000 1.725 227 W CB 0.689 29.987 29.460 -0.270 0.000 1.770 227 W HN 1.002 nan 8.180 nan 0.000 0.479 228 G N 0.252 109.005 108.800 -0.078 0.000 2.253 228 G HA2 0.083 4.043 3.960 -0.000 0.000 0.190 228 G HA3 0.083 4.043 3.960 -0.000 0.000 0.190 228 G C 0.156 175.019 174.900 -0.061 0.000 1.274 228 G CA -0.153 44.873 45.100 -0.124 0.000 1.275 228 G HN 0.598 nan 8.290 nan 0.000 0.518 229 S N 1.336 117.004 115.700 -0.053 0.000 3.436 229 S HA -0.081 4.388 4.470 -0.000 0.000 0.393 229 S C -2.217 172.359 174.600 -0.041 0.000 0.914 229 S CA 1.329 59.511 58.200 -0.030 0.000 1.317 229 S CB -1.206 61.996 63.200 0.003 0.000 0.920 229 S HN 0.875 nan 8.310 nan 0.000 0.564 230 P HA 0.409 nan 4.420 nan 0.000 0.296 230 P C -0.441 176.780 177.300 -0.131 0.000 1.301 230 P CA -0.530 62.518 63.100 -0.088 0.000 0.862 230 P CB 0.935 32.582 31.700 -0.088 0.000 1.046 231 T N 2.366 116.841 114.554 -0.133 0.000 2.750 231 T HA 0.210 4.560 4.350 -0.000 0.000 0.286 231 T C 0.188 174.791 174.700 -0.161 0.000 0.911 231 T CA 0.579 62.582 62.100 -0.162 0.000 1.130 231 T CB -0.796 67.976 68.868 -0.161 0.000 0.873 231 T HN 0.287 nan 8.240 nan 0.000 0.536 232 T N 5.238 119.665 114.554 -0.211 0.000 2.756 232 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 232 T C -0.549 174.034 174.700 -0.195 0.000 0.985 232 T CA -0.696 61.261 62.100 -0.237 0.000 0.955 232 T CB 0.727 69.340 68.868 -0.426 0.000 0.930 232 T HN 0.346 nan 8.240 nan 0.000 0.451 233 L N 3.479 124.640 121.223 -0.103 0.000 2.372 233 L HA 0.870 5.210 4.340 -0.000 0.000 0.274 233 L C -0.142 176.760 176.870 0.054 0.000 0.988 233 L CA -0.067 54.736 54.840 -0.061 0.000 0.833 233 L CB 0.991 42.984 42.059 -0.111 0.000 1.236 233 L HN 0.709 nan 8.230 nan 0.000 0.410 234 G N 1.980 110.873 108.800 0.155 0.000 3.243 234 G HA2 0.625 4.585 3.960 -0.000 0.000 0.248 234 G HA3 0.625 4.585 3.960 -0.000 0.000 0.248 234 G C -1.264 173.779 174.900 0.239 0.000 1.267 234 G CA -0.465 44.779 45.100 0.239 0.000 0.906 234 G HN 0.529 nan 8.290 nan 0.000 0.592 235 T N 0.193 114.877 114.554 0.218 0.000 2.881 235 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 235 T C -0.574 174.087 174.700 -0.065 0.000 1.000 235 T CA -0.257 61.888 62.100 0.076 0.000 0.978 235 T CB 0.941 69.895 68.868 0.145 0.000 0.997 235 T HN 0.324 nan 8.240 nan 0.000 0.443 236 I N 5.762 126.166 120.570 -0.277 0.000 2.371 236 I HA 0.389 4.558 4.170 -0.000 0.000 0.290 236 I C 0.393 176.133 176.117 -0.627 0.000 1.028 236 I CA -0.311 60.832 61.300 -0.263 0.000 1.345 236 I CB 0.376 38.302 38.000 -0.123 0.000 1.407 236 I HN 0.538 nan 8.210 nan 0.000 0.501 237 H N 2.820 121.796 119.070 -0.156 0.000 2.966 237 H HA 0.299 4.854 4.556 -0.000 0.000 0.330 237 H C -0.460 174.753 175.328 -0.191 0.000 1.292 237 H CA -0.831 55.128 56.048 -0.148 0.000 1.127 237 H CB 1.868 31.553 29.762 -0.128 0.000 1.863 237 H HN 0.541 nan 8.280 nan 0.000 0.543 238 S N 0.917 116.620 115.700 0.004 0.000 2.573 238 S HA 0.046 4.516 4.470 -0.000 0.000 0.277 238 S C -1.858 172.679 174.600 -0.105 0.000 1.346 238 S CA -0.737 57.424 58.200 -0.065 0.000 1.034 238 S CB 1.289 64.465 63.200 -0.041 0.000 0.879 238 S HN 0.324 nan 8.310 nan 0.000 0.528 239 P HA -0.145 nan 4.420 nan 0.000 0.216 239 P C 1.449 178.680 177.300 -0.117 0.000 1.150 239 P CA 1.713 64.725 63.100 -0.148 0.000 0.837 239 P CB -0.077 31.578 31.700 -0.075 0.000 0.786 240 E N -0.364 119.794 120.200 -0.070 0.000 2.051 240 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 240 E C 1.358 177.907 176.600 -0.085 0.000 0.991 240 E CA 1.326 57.690 56.400 -0.060 0.000 0.799 240 E CB -1.231 28.449 29.700 -0.032 0.000 0.748 240 E HN 0.113 nan 8.360 nan 0.000 0.449 241 D N 0.581 120.929 120.400 -0.087 0.000 2.309 241 D HA -0.093 4.546 4.640 -0.000 0.000 0.212 241 D C 1.995 178.185 176.300 -0.183 0.000 0.968 241 D CA 0.655 54.584 54.000 -0.118 0.000 0.882 241 D CB 0.120 40.859 40.800 -0.101 0.000 0.918 241 D HN 0.131 nan 8.370 nan 0.000 0.503 242 V N 1.054 120.861 119.914 -0.179 0.000 2.283 242 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 242 V C 2.388 178.354 176.094 -0.215 0.000 1.039 242 V CA 0.860 63.034 62.300 -0.210 0.000 1.016 242 V CB -0.156 31.523 31.823 -0.241 0.000 0.650 242 V HN 0.165 nan 8.190 nan 0.000 0.449 243 I N 0.057 120.492 120.570 -0.224 0.000 2.226 243 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 243 I C 2.390 178.472 176.117 -0.059 0.000 1.100 243 I CA 1.618 62.806 61.300 -0.186 0.000 1.374 243 I CB -1.307 36.608 38.000 -0.141 0.000 1.057 243 I HN 0.350 nan 8.210 nan 0.000 0.413 244 K N 0.915 121.279 120.400 -0.061 0.000 2.152 244 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 244 K C 2.189 178.771 176.600 -0.030 0.000 1.048 244 K CA 1.529 57.797 56.287 -0.032 0.000 0.933 244 K CB -0.106 32.363 32.500 -0.051 0.000 0.721 244 K HN 0.330 nan 8.250 nan 0.000 0.447 245 A N 0.751 123.527 122.820 -0.073 0.000 1.968 245 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 245 A C 1.897 179.488 177.584 0.012 0.000 1.169 245 A CA 0.996 52.994 52.037 -0.065 0.000 0.638 245 A CB -0.291 18.623 19.000 -0.143 0.000 0.812 245 A HN 0.174 nan 8.150 nan 0.000 0.446 246 L N -1.035 120.208 121.223 0.033 0.000 2.492 246 L HA 0.006 4.346 4.340 -0.000 0.000 0.223 246 L C 2.809 179.884 176.870 0.341 0.000 1.132 246 L CA 0.478 55.396 54.840 0.129 0.000 0.850 246 L CB -0.317 41.738 42.059 -0.007 0.000 0.966 246 L HN 0.427 nan 8.230 nan 0.000 0.454 247 A N 0.498 123.474 122.820 0.260 0.000 1.854 247 A HA -0.113 4.206 4.320 -0.000 0.000 0.214 247 A C 0.872 178.510 177.584 0.090 0.000 1.192 247 A CA 1.168 53.351 52.037 0.244 0.000 0.611 247 A CB -0.492 18.575 19.000 0.111 0.000 0.832 247 A HN 0.450 nan 8.150 nan 0.000 0.442 248 D N 0.000 120.434 120.400 0.056 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.011 54.000 0.018 0.000 0.868 248 D CB 0.000 40.802 40.800 0.004 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683